MgSi

传统材料 TRA

MP-ID: mp-1073799 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073799

Elements

Sites

Density

2.3224

g/cm³

Volume

224.76

Å³

Cell a

5.5642

Cell b

5.6089

Cell c

7.6723

α Angle

90.49

β Angle

107.21

γ Angle

100.05

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.10	7.3139	8.0	(0,0,1)
16.08	5.5116	3.1	(0,1,0)
16.98	5.2231	8.9	(1,0,0)
17.64	5.0289	2.2	(1,0,-1)
20.79	4.2723	9.9	(0,1,1)
22.27	3.9918	9.4	(1,-1,-1)
24.34	3.6570	5.1	(0,0,2)
25.58	3.4826	3.9	(1,1,0)
26.44	3.3705	3.5	(1,-1,1)
31.00	2.8852	4.2	(1,1,1)
32.49	2.7558	13.4	(0,2,0)
32.75	2.7348	1.9	(2,0,-1)
33.85	2.6483	1.3	(1,-2,0)
33.90	2.6440	5.6	(1,0,2)
34.02	2.6350	100.0	(0,2,-1)
34.03	2.6349	29.0	(2,-1,-1)
34.34	2.6115	77.3	(2,0,0)
34.96	2.5665	4.1	(1,-2,-1)
35.19	2.5500	1.6	(2,-1,0)
35.54	2.5261	15.1	(0,2,1)
35.54	2.5258	6.1	(1,-1,2)
35.63	2.5200	40.1	(1,0,-3)
35.71	2.5145	4.8	(2,0,-2)
36.87	2.4380	57.4	(0,0,3)

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Energy Properties

Formation Energy/atom

0.06226

eV/atom

Energy/atom

-3.46563

eV/atom

Energy above Hull

0.1437

eV/atom

Uncorrected Energy

-3.5011

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.3789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnr aaadxsge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073799

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073799, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56418900
_cell_length_b   5.60894366
_cell_length_c   7.67232304
_cell_angle_alpha   90.48878049
_cell_angle_beta   107.20671779
_cell_angle_gamma   100.05076936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   224.75913765
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.68326700  0.77045600  0.03804200  1.0
  Mg  Mg1  1  0.71277000  0.10861200  0.69862600  1.0
  Mg  Mg2  1  0.28723000  0.89138800  0.30137400  1.0
  Mg  Mg3  1  0.74440100  0.35948100  0.35487600  1.0
  Mg  Mg4  1  0.25559900  0.64051900  0.64512400  1.0
  Mg  Mg5  1  0.31673300  0.22954400  0.96195800  1.0
  Si  Si6  1  0.24686600  0.38335500  0.32405600  1.0
  Si  Si7  1  0.19052000  0.13707900  0.58029600  1.0
  Si  Si8  1  0.87747900  0.32044700  0.04608800  1.0
  Si  Si9  1  0.12252100  0.67955300  0.95391200  1.0
  Si  Si10  1  0.80948000  0.86292100  0.41970400  1.0
  Si  Si11  1  0.75313400  0.61664500  0.67594400  1.0

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